ergo
diis_restricted.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef DIIS_RESTRICTED_HEADER
39 #define DIIS_RESTRICTED_HEADER
40 
41 #include "diis_general.h"
42 
44 {
45  public:
48 
50  int ClearList();
51  int GetCombinedFockMatrix(symmMatrix & result);
52 };
53 
54 
55 #endif
56 
diis_general.h
General DIISManager class that can be used as a base class in implementations of direct inversion in ...
solve_lin_eq_syst.h
Functionality for solving linear equation systems.
DIISManagerRestricted::DIISManagerRestricted
DIISManagerRestricted()
Definition: diis_restricted.cc:47
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
DIISManagerRestricted::GetCombinedFockMatrix
int GetCombinedFockMatrix(symmMatrix &result)
Definition: diis_restricted.cc:145
ergo_real
double ergo_real
Definition: realtype.h:69
DIISManager::RemoveOldestIteration
int RemoveOldestIteration()
Definition: diis_general.cc:122
symmMatrix
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
DIISManager::MaxNoOfIters
int MaxNoOfIters
Definition: diis_general.h:66
DIISManager
Definition: diis_general.h:48
DIISManager::E_list
normalMatrix ** E_list[2]
Definition: diis_general.h:62
normalMatrix
MatrixGeneral< real, matri > normalMatrix
Definition: test_LanczosSeveralLargestEig.cc:71
diis_restricted.h
DIISManagerRestricted class implementing direct inversion in the iterative subspace (DIIS) for restri...
DIISManager::DoScalarProductOfErrorMatrices
ergo_real DoScalarProductOfErrorMatrices(const normalMatrix &E1, const normalMatrix &E2)
Definition: diis_general.cc:116
Util::TimeMeter::print
void print(int area, const char *routine)
Definition: utilities.h:111
DIISManagerRestricted::AddIterationToList
int AddIterationToList(symmMatrix &F, normalMatrix &E)
Definition: diis_restricted.cc:57
DIISManagerRestricted::~DIISManagerRestricted
~DIISManagerRestricted()
Definition: diis_restricted.cc:52
utilities.h
Basic OS access utilities.
DIISManagerRestricted
Definition: diis_restricted.h:44
LOG_CAT_INFO
#define LOG_CAT_INFO
Definition: output.h:49
solve_linear_equation_system
int solve_linear_equation_system(int n, const ergo_real *matrix, const ergo_real *RHS, ergo_real *resultVector)
Definition: solve_lin_eq_syst.cc:43
DIISManagerRestricted::ClearList
int ClearList()
Definition: diis_restricted.cc:131
LOG_AREA_SCF
#define LOG_AREA_SCF
Definition: output.h:58
DIISManager::B
ergo_real * B
Definition: diis_general.h:69
DIISManager::IterCount
int IterCount
Definition: diis_general.h:68
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
DIISManager::F_list
symmMatrix ** F_list[2]
Definition: diis_general.h:61
Util::TimeMeter
Time-measuring class.
Definition: utilities.h:80
output.h
Functionality for writing output messages to a text file.